For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SpectraBase Compound ID BNV87qX2mjs
InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey KVJVJJWIEXCECB-OICBIKJFSA-N
Mol Weight 416.6 g/mol
Molecular Formula C27H44O3
Exact Mass 416.329045 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID C097dOj2eIs
Name (7R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[A]phenanthren-3-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.329045274 u
Formula C27H44O3
InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey KVJVJJWIEXCECB-OICBIKJFSA-N
Molecular Weight 416.646 g/mol
SMILES [C@@]12([C@]([C@@]3([C@@](CC=4[C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)(O)[H])[H])(CC[C@@]1([C@@](CCC[C@](CO)(C)[H])(C)[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.921953